3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-5-fluorosulfonyloxypyridine

C13H19FN2O4S — CID 154880984

IUPAC3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-5-fluorosulfonyloxypyridine
SMILESCC(N(C)C(=O)c1cncc(OS(=O)(=O)F)c1)C(C)(C)C
InChIInChI=1S/C13H19FN2O4S/c1-9(13(2,3)4)16(5)12(17)10-6-11(8-15-7-10)20-21(14,18)19/h6-9H,1-5H3
InChIKeySILOHHVTEIWGMU-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.18
Rot. Bonds4

About 3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-5-fluorosulfonyloxypyridine

3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-5-fluorosulfonyloxypyridine (PubChem CID 154880984) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-5-fluorosulfonyloxypyridine.

Molecular Properties

Compound Name3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-5-fluorosulfonyloxypyridine
PubChem CID154880984
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Name3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-5-fluorosulfonyloxypyridine
SMILESCC(N(C)C(=O)c1cncc(OS(=O)(=O)F)c1)C(C)(C)C
InChIInChI=1S/C13H19FN2O4S/c1-9(13(2,3)4)16(5)12(17)10-6-11(8-15-7-10)20-21(14,18)19/h6-9H,1-5H3
InChIKeySILOHHVTEIWGMU-UHFFFAOYSA-N
XLogP2.18
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-5-fluorosulfonyloxypyridine?
The IUPAC name of 3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-5-fluorosulfonyloxypyridine (CID 154880984) is 3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-5-fluorosulfonyloxypyridine.
What is the SMILES notation for 3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-5-fluorosulfonyloxypyridine?
The canonical SMILES for 3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-5-fluorosulfonyloxypyridine is CC(N(C)C(=O)c1cncc(OS(=O)(=O)F)c1)C(C)(C)C.
What is the InChIKey of 3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-5-fluorosulfonyloxypyridine?
The InChIKey is SILOHHVTEIWGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-9(13(2,3)4)16(5)12(17)10-6-11(8-15-7-10)20-21(14,18)19/h6-9H,1-5H3.
What are the key properties of 3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-5-fluorosulfonyloxypyridine?
3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-5-fluorosulfonyloxypyridine has a molecular weight of 318.37 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-5-fluorosulfonyloxypyridine is sourced from PubChem (CID 154880984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).